REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ep3_1_B DATA FIRST_RESID 5 DATA SEQUENCE HFFEGTEKLL EVWFSXXXXX XXXXSGDLRT IPRSEWDILL KDVQCSIISV DATA SEQUENCE TKTDKQEAYV LSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.482 175.328 0.256 0.000 0.993 5 H CA 0.000 56.134 56.048 0.143 0.000 1.023 5 H CB 0.000 29.819 29.762 0.095 0.000 1.292 6 F N 3.904 123.412 119.950 -0.737 0.000 2.672 6 F HA 0.538 5.070 4.527 0.009 0.000 0.311 6 F C -2.453 173.137 175.800 -0.350 0.000 1.113 6 F CA -0.683 57.065 58.000 -0.420 0.000 0.996 6 F CB 1.511 40.409 39.000 -0.169 0.000 1.286 6 F HN 0.391 nan 8.300 nan 0.000 0.441 7 F N 4.393 123.535 119.950 -1.346 0.000 2.574 7 F HA 0.457 4.988 4.527 0.007 0.000 0.313 7 F C -1.113 173.990 175.800 -1.162 0.000 1.130 7 F CA -0.569 56.875 58.000 -0.927 0.000 0.936 7 F CB 1.524 40.267 39.000 -0.428 0.000 1.219 7 F HN 0.498 nan 8.300 nan 0.000 0.445 8 E N 3.453 122.839 120.200 -1.357 0.000 1.941 8 E HA 0.347 4.702 4.350 0.008 0.000 0.275 8 E C 0.969 177.158 176.600 -0.684 0.000 1.113 8 E CA 0.369 56.303 56.400 -0.778 0.000 0.878 8 E CB 0.865 30.341 29.700 -0.375 0.000 1.070 8 E HN 0.783 nan 8.360 nan 0.000 0.399 9 G N 3.381 111.999 108.800 -0.305 0.000 2.443 9 G HA2 -0.145 3.820 3.960 0.008 0.000 0.219 9 G HA3 -0.145 3.820 3.960 0.008 0.000 0.219 9 G C 0.582 175.444 174.900 -0.064 0.000 1.131 9 G CA 0.271 45.335 45.100 -0.060 0.000 0.775 9 G HN 0.513 nan 8.290 nan 0.000 0.547 10 T N 2.288 116.793 114.554 -0.082 0.000 2.871 10 T HA 0.248 4.603 4.350 0.008 0.000 0.296 10 T C 0.325 174.991 174.700 -0.058 0.000 0.998 10 T CA 0.168 62.240 62.100 -0.046 0.000 1.162 10 T CB 0.789 69.639 68.868 -0.030 0.000 0.947 10 T HN 0.499 nan 8.240 nan 0.000 0.536 11 E N 3.059 123.241 120.200 -0.029 0.000 2.232 11 E HA 0.428 4.782 4.350 0.008 0.000 0.265 11 E C -0.776 175.813 176.600 -0.019 0.000 1.001 11 E CA -1.058 55.327 56.400 -0.025 0.000 0.870 11 E CB 1.414 31.110 29.700 -0.008 0.000 1.175 11 E HN 0.444 nan 8.360 nan 0.000 0.407 12 K N 0.710 121.099 120.400 -0.018 0.000 2.182 12 K HA 0.503 4.827 4.320 0.008 0.000 0.262 12 K C -0.789 175.806 176.600 -0.007 0.000 0.957 12 K CA -0.942 55.338 56.287 -0.012 0.000 0.842 12 K CB 1.397 33.889 32.500 -0.013 0.000 1.099 12 K HN 0.299 nan 8.250 nan 0.000 0.438 13 L N 3.858 125.080 121.223 -0.003 0.000 2.381 13 L HA 0.489 4.833 4.340 0.008 0.000 0.274 13 L C -1.884 174.987 176.870 0.002 0.000 0.988 13 L CA -0.839 54.001 54.840 -0.001 0.000 0.824 13 L CB 1.515 43.576 42.059 0.004 0.000 1.263 13 L HN 0.550 nan 8.230 nan 0.000 0.410 14 L N 4.474 125.696 121.223 -0.002 0.000 2.341 14 L HA 0.644 4.989 4.340 0.008 0.000 0.278 14 L C -0.939 175.929 176.870 -0.003 0.000 1.005 14 L CA 0.070 54.910 54.840 0.001 0.000 0.818 14 L CB 1.668 43.728 42.059 0.002 0.000 1.259 14 L HN 0.798 nan 8.230 nan 0.000 0.418 15 E N 4.021 124.227 120.200 0.009 0.000 2.265 15 E HA 0.615 4.970 4.350 0.008 0.000 0.262 15 E C -1.992 174.617 176.600 0.016 0.000 0.889 15 E CA -0.596 55.812 56.400 0.013 0.000 0.789 15 E CB 1.808 31.556 29.700 0.080 0.000 1.221 15 E HN 0.449 nan 8.360 nan 0.000 0.414 16 V N 4.229 124.096 119.914 -0.077 0.000 2.588 16 V HA 0.475 4.600 4.120 0.008 0.000 0.304 16 V C -1.101 174.824 176.094 -0.283 0.000 1.042 16 V CA -0.767 61.426 62.300 -0.179 0.000 0.877 16 V CB 1.279 32.904 31.823 -0.330 0.000 0.996 16 V HN 0.637 nan 8.190 nan 0.000 0.425 17 W N 3.626 124.725 121.300 -0.335 0.000 2.475 17 W HA 0.758 5.425 4.660 0.011 0.000 0.317 17 W C -0.540 175.779 176.519 -0.333 0.000 1.046 17 W CA -0.479 56.742 57.345 -0.205 0.000 1.215 17 W CB 1.398 30.807 29.460 -0.086 0.000 1.335 17 W HN 0.370 nan 8.180 nan 0.000 0.471 18 F N 1.894 121.966 119.950 0.204 0.000 2.440 18 F HA 0.630 5.163 4.527 0.009 0.000 0.328 18 F C 0.954 176.842 175.800 0.146 0.000 1.070 18 F CA -0.591 57.491 58.000 0.137 0.000 1.011 18 F CB 1.443 40.490 39.000 0.080 0.000 1.226 18 F HN 0.248 nan 8.300 nan 0.000 0.491 30 G N 1.477 110.266 108.800 -0.018 0.000 2.168 30 G HA2 -0.158 3.807 3.960 0.008 0.000 0.257 30 G HA3 -0.158 3.807 3.960 0.008 0.000 0.257 30 G C -0.407 174.496 174.900 0.005 0.000 0.997 30 G CA 0.618 45.717 45.100 -0.002 0.000 0.708 30 G HN 0.874 nan 8.290 nan 0.000 0.520 31 D N -0.824 119.571 120.400 -0.009 0.000 2.855 31 D HA 0.367 5.012 4.640 0.008 0.000 0.241 31 D C 1.432 177.731 176.300 -0.003 0.000 1.277 31 D CA -0.716 53.288 54.000 0.007 0.000 0.918 31 D CB 1.167 41.977 40.800 0.017 0.000 1.462 31 D HN -0.028 nan 8.370 nan 0.000 0.559 32 L N 2.805 124.036 121.223 0.014 0.000 2.275 32 L HA 0.004 4.349 4.340 0.008 0.000 0.215 32 L C 2.182 179.131 176.870 0.130 0.000 1.119 32 L CA 0.676 55.542 54.840 0.044 0.000 0.790 32 L CB 0.002 42.115 42.059 0.089 0.000 0.919 32 L HN 0.219 nan 8.230 nan 0.000 0.443 33 R N -0.531 120.036 120.500 0.113 0.000 2.316 33 R HA -0.078 4.266 4.340 0.008 0.000 0.202 33 R C 2.117 178.486 176.300 0.116 0.000 1.029 33 R CA 1.347 57.537 56.100 0.150 0.000 1.018 33 R CB -0.297 30.066 30.300 0.104 0.000 0.888 33 R HN 0.459 nan 8.270 nan 0.000 0.471 34 T N -1.641 112.944 114.554 0.052 0.000 3.067 34 T HA 0.111 4.465 4.350 0.008 0.000 0.261 34 T C 0.947 175.628 174.700 -0.031 0.000 1.110 34 T CA 0.053 62.159 62.100 0.010 0.000 1.113 34 T CB -0.067 68.791 68.868 -0.017 0.000 0.917 34 T HN 0.019 nan 8.240 nan 0.000 0.499 35 I N 4.760 125.294 120.570 -0.060 0.000 2.664 35 I HA 0.142 4.317 4.170 0.008 0.000 0.284 35 I C -1.758 174.231 176.117 -0.215 0.000 1.154 35 I CA -1.833 59.313 61.300 -0.256 0.000 1.402 35 I CB 0.312 37.992 38.000 -0.533 0.000 1.395 35 I HN 0.159 nan 8.210 nan 0.000 0.545 36 P HA 0.024 nan 4.420 nan 0.000 0.271 36 P C 0.299 177.548 177.300 -0.086 0.000 1.218 36 P CA -0.438 62.605 63.100 -0.095 0.000 0.780 36 P CB 0.823 32.471 31.700 -0.087 0.000 0.901 37 R N 2.975 123.535 120.500 0.100 0.000 2.117 37 R HA -0.188 4.157 4.340 0.008 0.000 0.243 37 R C 2.143 178.511 176.300 0.113 0.000 1.143 37 R CA 2.633 58.859 56.100 0.210 0.000 0.968 37 R CB -1.467 28.950 30.300 0.195 0.000 0.863 37 R HN 0.599 nan 8.270 nan 0.000 0.444 38 S N -0.086 115.629 115.700 0.025 0.000 2.382 38 S HA -0.107 4.368 4.470 0.008 0.000 0.228 38 S C 1.570 176.149 174.600 -0.036 0.000 1.027 38 S CA 1.043 59.244 58.200 0.002 0.000 0.991 38 S CB -0.285 62.906 63.200 -0.016 0.000 0.823 38 S HN 0.374 nan 8.310 nan 0.000 0.469 39 E N 0.845 120.964 120.200 -0.135 0.000 2.072 39 E HA -0.060 4.295 4.350 0.008 0.000 0.190 39 E C 1.705 178.215 176.600 -0.150 0.000 0.982 39 E CA 0.863 57.133 56.400 -0.217 0.000 0.803 39 E CB -0.420 29.036 29.700 -0.406 0.000 0.755 39 E HN 0.790 nan 8.360 nan 0.000 0.453 40 W N 1.915 123.175 121.300 -0.066 0.000 2.358 40 W HA -0.154 4.507 4.660 0.002 0.000 0.303 40 W C 1.988 178.458 176.519 -0.081 0.000 1.208 40 W CA 0.428 57.708 57.345 -0.109 0.000 1.274 40 W CB -0.038 29.306 29.460 -0.193 0.000 1.138 40 W HN 0.022 nan 8.180 nan 0.000 0.515 41 D N 0.409 120.913 120.400 0.174 0.000 2.117 41 D HA -0.177 4.467 4.640 0.008 0.000 0.197 41 D C 1.985 178.326 176.300 0.068 0.000 0.987 41 D CA 1.498 55.559 54.000 0.101 0.000 0.829 41 D CB -0.587 40.258 40.800 0.076 0.000 0.961 41 D HN 0.208 nan 8.370 nan 0.000 0.460 42 I N 0.746 121.343 120.570 0.046 0.000 2.202 42 I HA -0.215 3.960 4.170 0.008 0.000 0.242 42 I C 2.625 178.764 176.117 0.038 0.000 1.091 42 I CA 0.534 61.848 61.300 0.024 0.000 1.368 42 I CB -0.198 37.799 38.000 -0.006 0.000 1.058 42 I HN -0.026 nan 8.210 nan 0.000 0.410 43 L N 0.682 121.940 121.223 0.057 0.000 2.012 43 L HA -0.240 4.104 4.340 0.008 0.000 0.210 43 L C 2.436 179.354 176.870 0.081 0.000 1.073 43 L CA 1.716 56.605 54.840 0.082 0.000 0.748 43 L CB -0.155 41.998 42.059 0.156 0.000 0.891 43 L HN 0.198 nan 8.230 nan 0.000 0.431 44 L N -0.326 120.949 121.223 0.087 0.000 2.217 44 L HA -0.184 4.161 4.340 0.008 0.000 0.211 44 L C 2.554 179.448 176.870 0.040 0.000 1.107 44 L CA 0.845 55.717 54.840 0.052 0.000 0.783 44 L CB -0.489 41.591 42.059 0.035 0.000 0.919 44 L HN 0.234 nan 8.230 nan 0.000 0.442 45 K N 0.665 121.089 120.400 0.041 0.000 2.103 45 K HA -0.191 4.134 4.320 0.008 0.000 0.207 45 K C 1.625 178.243 176.600 0.029 0.000 1.048 45 K CA 1.573 57.880 56.287 0.033 0.000 0.930 45 K CB -0.189 32.328 32.500 0.029 0.000 0.716 45 K HN 0.304 nan 8.250 nan 0.000 0.444 46 D N -0.464 119.953 120.400 0.029 0.000 2.224 46 D HA -0.087 4.557 4.640 0.008 0.000 0.205 46 D C 1.351 177.667 176.300 0.026 0.000 0.965 46 D CA 1.144 55.160 54.000 0.025 0.000 0.852 46 D CB 0.288 41.103 40.800 0.025 0.000 0.947 46 D HN 0.080 nan 8.370 nan 0.000 0.494 47 V N 0.392 120.323 119.914 0.028 0.000 3.461 47 V HA -0.078 4.047 4.120 0.008 0.000 0.267 47 V C 0.514 176.624 176.094 0.026 0.000 1.186 47 V CA 0.458 62.773 62.300 0.025 0.000 1.154 47 V CB -0.667 31.170 31.823 0.023 0.000 0.802 47 V HN 0.239 nan 8.190 nan 0.000 0.474 48 Q N -0.543 119.275 119.800 0.029 0.000 2.464 48 Q HA -0.189 4.155 4.340 0.008 0.000 0.286 48 Q C -0.118 175.905 176.000 0.038 0.000 1.343 48 Q CA 0.543 56.366 55.803 0.033 0.000 0.772 48 Q CB -1.900 26.858 28.738 0.034 0.000 1.160 48 Q HN 0.896 nan 8.270 nan 0.000 0.422 49 C N -2.597 116.724 119.300 0.034 0.000 3.320 49 C HA 0.949 5.414 4.460 0.008 0.000 0.335 49 C C -0.296 174.712 174.990 0.031 0.000 1.430 49 C CA 0.010 59.049 59.018 0.035 0.000 1.271 49 C CB 2.270 30.029 27.740 0.032 0.000 1.609 49 C HN 0.624 nan 8.230 nan 0.000 0.457 50 S N -0.197 115.521 115.700 0.030 0.000 2.570 50 S HA 0.722 5.197 4.470 0.008 0.000 0.270 50 S C -1.146 173.476 174.600 0.036 0.000 1.149 50 S CA -0.737 57.483 58.200 0.033 0.000 0.837 50 S CB 0.673 63.895 63.200 0.036 0.000 1.124 50 S HN 0.949 nan 8.310 nan 0.000 0.465 51 I N 1.909 122.510 120.570 0.051 0.000 2.496 51 I HA 0.251 4.426 4.170 0.008 0.000 0.285 51 I C 0.982 177.140 176.117 0.069 0.000 1.080 51 I CA -0.420 60.929 61.300 0.081 0.000 1.404 51 I CB 0.674 38.759 38.000 0.142 0.000 1.403 51 I HN 0.798 nan 8.210 nan 0.000 0.539 52 I N 1.162 121.766 120.570 0.058 0.000 4.288 52 I HA 0.347 4.521 4.170 0.008 0.000 0.331 52 I C 0.520 176.653 176.117 0.026 0.000 1.322 52 I CA 0.067 61.388 61.300 0.035 0.000 1.149 52 I CB 0.783 38.794 38.000 0.019 0.000 1.112 52 I HN 0.452 nan 8.210 nan 0.000 0.403 53 S N 0.430 116.149 115.700 0.031 0.000 2.535 53 S HA 0.724 5.199 4.470 0.008 0.000 0.272 53 S C -1.219 173.353 174.600 -0.047 0.000 1.149 53 S CA -0.403 57.793 58.200 -0.006 0.000 0.888 53 S CB 2.333 65.522 63.200 -0.019 0.000 1.110 53 S HN 0.037 nan 8.310 nan 0.000 0.463 54 V N 3.129 122.973 119.914 -0.117 0.000 2.638 54 V HA 0.679 4.804 4.120 0.008 0.000 0.306 54 V C -0.567 175.382 176.094 -0.242 0.000 1.052 54 V CA -0.499 61.624 62.300 -0.296 0.000 0.885 54 V CB 2.096 33.743 31.823 -0.293 0.000 0.999 54 V HN 0.904 nan 8.190 nan 0.000 0.424 55 T N 4.880 119.258 114.554 -0.293 0.000 2.879 55 T HA 0.496 4.850 4.350 0.008 0.000 0.290 55 T C -0.655 173.927 174.700 -0.197 0.000 0.993 55 T CA -0.717 61.272 62.100 -0.186 0.000 0.975 55 T CB 1.368 70.161 68.868 -0.126 0.000 0.981 55 T HN 0.578 nan 8.240 nan 0.000 0.439 56 K N 1.965 122.283 120.400 -0.137 0.000 2.203 56 K HA 0.791 5.116 4.320 0.008 0.000 0.251 56 K C 0.059 176.621 176.600 -0.063 0.000 0.944 56 K CA -0.890 55.335 56.287 -0.103 0.000 0.829 56 K CB 1.857 34.309 32.500 -0.079 0.000 1.125 56 K HN 0.727 nan 8.250 nan 0.000 0.430 57 T N -2.384 112.142 114.554 -0.047 0.000 2.838 57 T HA 0.220 4.575 4.350 0.008 0.000 0.292 57 T C 0.328 175.019 174.700 -0.016 0.000 1.113 57 T CA -0.742 61.341 62.100 -0.028 0.000 1.008 57 T CB 1.207 70.059 68.868 -0.026 0.000 1.259 57 T HN 0.335 nan 8.240 nan 0.000 0.520 58 D N 0.249 120.644 120.400 -0.008 0.000 2.123 58 D HA -0.041 4.604 4.640 0.008 0.000 0.196 58 D C 1.771 178.074 176.300 0.005 0.000 0.992 58 D CA 1.508 55.508 54.000 0.000 0.000 0.833 58 D CB 0.030 40.833 40.800 0.003 0.000 0.954 58 D HN 0.590 nan 8.370 nan 0.000 0.455 59 K N -0.547 119.856 120.400 0.004 0.000 2.284 59 K HA 0.083 4.408 4.320 0.008 0.000 0.198 59 K C 0.583 177.183 176.600 0.001 0.000 1.048 59 K CA 0.383 56.675 56.287 0.008 0.000 0.987 59 K CB 0.355 32.864 32.500 0.014 0.000 0.800 59 K HN 0.335 nan 8.250 nan 0.000 0.486 60 Q N -0.056 119.738 119.800 -0.009 0.000 2.534 60 Q HA 0.371 4.716 4.340 0.008 0.000 0.290 60 Q C -1.595 174.387 176.000 -0.031 0.000 0.991 60 Q CA -0.938 54.856 55.803 -0.016 0.000 0.783 60 Q CB 1.653 30.375 28.738 -0.026 0.000 1.470 60 Q HN -0.125 nan 8.270 nan 0.000 0.406 61 E N 0.269 120.453 120.200 -0.025 0.000 2.187 61 E HA 0.677 5.032 4.350 0.008 0.000 0.268 61 E C -1.329 175.208 176.600 -0.105 0.000 0.896 61 E CA -0.928 55.419 56.400 -0.088 0.000 0.766 61 E CB 2.087 31.765 29.700 -0.036 0.000 1.142 61 E HN 0.607 nan 8.360 nan 0.000 0.408 62 A N 3.231 125.914 122.820 -0.228 0.000 2.342 62 A HA 0.651 4.976 4.320 0.008 0.000 0.323 62 A C -1.572 175.822 177.584 -0.317 0.000 1.125 62 A CA -0.515 51.431 52.037 -0.151 0.000 0.785 62 A CB 0.524 19.467 19.000 -0.095 0.000 1.221 62 A HN 0.546 nan 8.150 nan 0.000 0.463 63 Y N 0.807 121.041 120.300 -0.110 0.000 2.391 63 Y HA 0.486 5.038 4.550 0.003 0.000 0.341 63 Y C -0.068 175.785 175.900 -0.078 0.000 0.965 63 Y CA -0.897 57.142 58.100 -0.102 0.000 1.067 63 Y CB 2.118 40.486 38.460 -0.153 0.000 1.199 63 Y HN 0.394 nan 8.280 nan 0.000 0.450 64 V N 5.378 125.336 119.914 0.074 0.000 2.407 64 V HA 0.428 4.553 4.120 0.008 0.000 0.278 64 V C 0.007 176.132 176.094 0.051 0.000 1.037 64 V CA -0.620 61.704 62.300 0.039 0.000 0.900 64 V CB 0.837 32.666 31.823 0.011 0.000 0.983 64 V HN 0.607 nan 8.190 nan 0.000 0.459 65 L N 3.987 125.231 121.223 0.035 0.000 2.298 65 L HA 0.923 5.268 4.340 0.008 0.000 0.268 65 L C 0.056 176.942 176.870 0.025 0.000 1.010 65 L CA -0.474 54.383 54.840 0.029 0.000 0.812 65 L CB 2.185 44.252 42.059 0.014 0.000 1.331 65 L HN 0.778 nan 8.230 nan 0.000 0.450 66 S N -1.862 113.854 115.700 0.027 0.000 2.565 66 S HA 0.301 4.775 4.470 0.008 0.000 0.269 66 S C -0.880 173.743 174.600 0.037 0.000 1.153 66 S CA -0.981 57.234 58.200 0.025 0.000 0.835 66 S CB 1.851 65.055 63.200 0.007 0.000 1.122 66 S HN 0.702 nan 8.310 nan 0.000 0.462 67 E N 0.000 120.229 120.200 0.049 0.000 2.725 67 E HA 0.000 4.355 4.350 0.008 0.000 0.291 67 E CA 0.000 56.441 56.400 0.068 0.000 0.976 67 E CB 0.000 29.760 29.700 0.100 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440